1-(4-chlorophenyl)-N-[3-cyano-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate

Systemtic Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Openeye Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(4-piperazin-1-yl-1-piperidyl)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate CAS Name: 1-(4-chlorophenyl)-N-[3-cyano-4-[4-(1-piperazinyl)-1-piperidinyl]phenyl]-5-methyl-4-pyrazolecarboxamide hydrate IUPAC Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide hydrate Traditional Name: 1-(4-chlorophenyl)-N-[3-cyano-4-(4-piperazinopiperidino)phenyl]-5-methyl-pyrazole-4-carboxamide hydrate Formula: C27H32ClN7O2 MolecularWeight: 522.04168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCNCC5)C#N.O

Isomeric SMILES

CC1=C(C=NN1C2=CC=C(C=C2)Cl)C(=O)NC3=CC(=C(C=C3)N4CCC(CC4)N5CCNCC5)C#N.O

InChI

InChI=1S/C27H30ClN7O.H2O/c1-19-25(18-31-35(19)24-5-2-21(28)3-6-24)27(36)32-22-4-7-26(20(16-22)17-29)34-12-8-23(9-13-34)33-14-10-30-11-15-33;/h2-7,16,18,23,30H,8-15H2,1H3,(H,32,36);1H2